NPASS Natural Product

Natural Product: NPC296712

Natural Product ID:	NPC296712
Common Name:	Gymnastatin H
IUPAC Name:	methyl (2S)-2-[[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate
Synonyms:	Gymnastatin H
Molecular Formula:	C24H35NO4
Standard InCHIKey:	GGAGAVWBROLYIO-UHGNHMIBSA-N
Standard InCHI:	InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27)/b15-10+,19-16+/t18-,22+/m1/s1
Canonical SMILES:	CCCCCC[C@H](/C=C(/C=C/C(=N[C@H](C(=O)OC)Cc1ccc(cc1)O)O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33119	gymnascella dankaliensis	Species	Gymnoascaceae	Eukaryota				PMID[17067147]

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Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	ED50	>	10	ug/ml	12713408

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC296712 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	93
0.1-0.2	597
0.2-0.3	1859
0.3-0.4	6590
0.4-0.5	7163
0.5-0.6	10660
0.6-0.7	3532
0.7-0.8	352
0.8-0.85	29
0.85-0.9	10
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7287	Intermediate Similarity	NPC177576
0.7296	Intermediate Similarity	NPC273755
0.7296	Intermediate Similarity	NPC248670
0.7297	Intermediate Similarity	NPC9373
0.7299	Intermediate Similarity	NPC476179

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC296712 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	96
0.1-0.2	404
0.2-0.3	794
0.3-0.4	1676
0.4-0.5	2650
0.5-0.6	2330
0.6-0.7	1099
0.7-0.8	99
0.8-0.85	11
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6849	Remote Similarity	NPD4622	Approved
0.6849	Remote Similarity	NPD4618	Approved
0.6853	Remote Similarity	NPD5201	Approved
0.6853	Remote Similarity	NPD4620	Approved
0.6853	Remote Similarity	NPD4617	Approved

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Structure

NPC296712 OpenBabel07101718292D 29 29 0 0 1 0 0 0 0 0999 V2000 -6.9282 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -9.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 19 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 2 1 6 0 0 0 21 26 1 0 0 0 0 22 17 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 3 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16091098
ChEMBL	CHEMBL463204
ZINC

Physicochemical Properties

Molecular Weight:	401.26
ALogP:	-0.0618
MLogP:	3.55
XLogP:	7.081
# Rotatable Bonds:	19
Polar Surface Area:	79.12
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	29

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